N,N-bis(1,3-oxazol-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 637025
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C18H20N4O4/c23-18(17-4-3-16(26-17)9-21-5-1-2-6-21)22(7-14-10-24-12-19-14)8-15-11-25-13-20-15/h3-4,10-13H,1-2,5-9H2
• InChIKey: AIOGVUFCRWSVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2739007
• LogD (pH = 7.4): -0.52423245
• Log P: 0.09435303
• 摩尔折射率: 92.8815 cm^3
• 极化性: 34.957 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.84
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7